(4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C17H21ClN4O — CID 99628803

IUPAC(4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCO[C@H]2CN(Cc3cnn(-c4ccc(Cl)cc4)c3)C[C@@H]21
InChIInChI=1S/C17H21ClN4O/c1-20-6-7-23-17-12-21(11-16(17)20)9-13-8-19-22(10-13)15-4-2-14(18)3-5-15/h2-5,8,10,16-17H,6-7,9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyGBOPXINLIRCRID-IRXDYDNUSA-N
MW332.84 g/mol
LogP2.04
Rot. Bonds3

About (4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 99628803) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID99628803
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCO[C@H]2CN(Cc3cnn(-c4ccc(Cl)cc4)c3)C[C@@H]21
InChIInChI=1S/C17H21ClN4O/c1-20-6-7-23-17-12-21(11-16(17)20)9-13-8-19-22(10-13)15-4-2-14(18)3-5-15/h2-5,8,10,16-17H,6-7,9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyGBOPXINLIRCRID-IRXDYDNUSA-N
XLogP2.04
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 133117300
(4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 136583893
(3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine
CID 166315084
(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045477
(3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134703504
(9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95122180
1-methyl-4-[[1-(4-phenylphenyl)pyrazol-4-yl]methyl]piperazine
CID 126605115
(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339163
(4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 129378900
4-(azetidin-1-ylmethyl)-1-(4-propan-2-ylphenyl)pyrazole
CID 77090296
3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol
CID 98875233
(4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97160029

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 99628803) is (4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCO[C@H]2CN(Cc3cnn(-c4ccc(Cl)cc4)c3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is GBOPXINLIRCRID-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-20-6-7-23-17-12-21(11-16(17)20)9-13-8-19-22(10-13)15-4-2-14(18)3-5-15/h2-5,8,10,16-17H,6-7,9,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 332.84 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 99628803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).